USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 237 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 372 CYS SG : rot 180:sc=-1.33e-05 USER MOD Set 1.2: A 375 CYS SG : rot -53:sc= 0.589 USER MOD Set 2.1: A 344 CYS SG : rot 61:sc= -0.264! USER MOD Set 2.2: A 346 LYS NZ :NH3+ -128:sc= 0.936 (180deg=-0.294) USER MOD Set 2.3: A 347 CYS SG : rot -42:sc= 1.23 USER MOD Set 2.4: A 362 CYS SG : rot 125:sc= -1.66 USER MOD Set 2.5: A 364 ASN : amide:sc= 2.03 K(o=4,f=-4.3!) USER MOD Set 2.6: A 366 ASN : amide:sc= 0.659 K(o=4,f=2.6) USER MOD Set 2.7: A 367 CYS SG : rot -168:sc= 1.12 USER MOD Single : A 341 THR OG1 : rot 0:sc= 0.805 USER MOD Single : A 342 LYS NZ :NH3+ -162:sc= 0.996 (180deg=0.842) USER MOD Single : A 348 HIS : no HD1:sc= -0.0153 X(o=-0.015,f=-0.03) USER MOD Single : A 350 THR OG1 : rot -15:sc= 0.395 USER MOD Single : A 353 LYS NZ :NH3+ -147:sc= -0.0961 (180deg=-0.576) USER MOD Single : A 360 MET CE :methyl -126:sc= -1.78 (180deg=-5.5!) USER MOD Single : A 365 GLN : amide:sc= -4.19! K(o=-4.2!,f=-0.48) USER MOD Single : A 368 LYS NZ :NH3+ -128:sc= -0.592 (180deg=-1.88!) USER MOD ----------------------------------------------------------------- ATOM 254 N THR A 341 -9.551 6.536 -0.597 1.00 0.00 N ATOM 255 CA THR A 341 -8.697 7.634 -0.208 1.00 0.00 C ATOM 256 C THR A 341 -9.481 8.934 -0.132 1.00 0.00 C ATOM 257 O THR A 341 -10.646 8.983 -0.502 1.00 0.00 O ATOM 258 CB THR A 341 -7.532 7.802 -1.210 1.00 0.00 C ATOM 259 OG1 THR A 341 -7.618 6.802 -2.241 1.00 0.00 O ATOM 260 CG2 THR A 341 -6.202 7.684 -0.503 1.00 0.00 C ATOM 0 HA THR A 341 -8.295 7.402 0.778 1.00 0.00 H new ATOM 0 HB THR A 341 -7.607 8.792 -1.659 1.00 0.00 H new ATOM 0 HG1 THR A 341 -8.402 6.236 -2.083 1.00 0.00 H new ATOM 0 HG21 THR A 341 -5.394 7.805 -1.225 1.00 0.00 H new ATOM 0 HG22 THR A 341 -6.126 8.458 0.260 1.00 0.00 H new ATOM 0 HG23 THR A 341 -6.125 6.703 -0.034 1.00 0.00 H new ATOM 268 N LYS A 342 -8.849 9.974 0.377 1.00 0.00 N ATOM 269 CA LYS A 342 -9.457 11.289 0.431 1.00 0.00 C ATOM 270 C LYS A 342 -8.404 12.342 0.180 1.00 0.00 C ATOM 271 O LYS A 342 -7.225 12.020 -0.002 1.00 0.00 O ATOM 272 CB LYS A 342 -10.183 11.552 1.774 1.00 0.00 C ATOM 273 CG LYS A 342 -11.347 10.601 2.047 1.00 0.00 C ATOM 274 CD LYS A 342 -12.315 11.139 3.104 1.00 0.00 C ATOM 275 CE LYS A 342 -11.652 11.337 4.458 1.00 0.00 C ATOM 276 NZ LYS A 342 -12.657 11.563 5.534 1.00 0.00 N1+ ATOM 0 H LYS A 342 -7.906 9.932 0.762 1.00 0.00 H new ATOM 0 HA LYS A 342 -10.218 11.336 -0.348 1.00 0.00 H new ATOM 0 HB2 LYS A 342 -9.462 11.470 2.587 1.00 0.00 H new ATOM 0 HB3 LYS A 342 -10.555 12.577 1.780 1.00 0.00 H new ATOM 0 HG2 LYS A 342 -11.891 10.423 1.119 1.00 0.00 H new ATOM 0 HG3 LYS A 342 -10.955 9.639 2.376 1.00 0.00 H new ATOM 0 HD2 LYS A 342 -12.728 12.089 2.763 1.00 0.00 H new ATOM 0 HD3 LYS A 342 -13.151 10.448 3.211 1.00 0.00 H new ATOM 0 HE2 LYS A 342 -11.050 10.461 4.700 1.00 0.00 H new ATOM 0 HE3 LYS A 342 -10.972 12.188 4.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 342 -12.191 11.989 6.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 342 -13.399 12.204 5.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 342 -13.084 10.655 5.807 1.00 0.00 H new ATOM 290 N GLU A 343 -8.812 13.583 0.165 1.00 0.00 N ATOM 291 CA GLU A 343 -7.895 14.672 -0.088 1.00 0.00 C ATOM 292 C GLU A 343 -7.906 15.657 1.066 1.00 0.00 C ATOM 293 O GLU A 343 -8.778 15.594 1.942 1.00 0.00 O ATOM 294 CB GLU A 343 -8.253 15.396 -1.394 1.00 0.00 C ATOM 295 CG GLU A 343 -8.310 14.486 -2.615 1.00 0.00 C ATOM 296 CD GLU A 343 -8.319 15.251 -3.917 1.00 0.00 C ATOM 297 OE1 GLU A 343 -9.404 15.695 -4.351 1.00 0.00 O1- ATOM 298 OE2 GLU A 343 -7.235 15.417 -4.519 1.00 0.00 O ATOM 0 H GLU A 343 -9.778 13.870 0.325 1.00 0.00 H new ATOM 0 HA GLU A 343 -6.894 14.251 -0.185 1.00 0.00 H new ATOM 0 HB2 GLU A 343 -9.220 15.884 -1.273 1.00 0.00 H new ATOM 0 HB3 GLU A 343 -7.519 16.182 -1.574 1.00 0.00 H new ATOM 0 HG2 GLU A 343 -7.453 13.813 -2.601 1.00 0.00 H new ATOM 0 HG3 GLU A 343 -9.204 13.865 -2.558 1.00 0.00 H new ATOM 305 N CYS A 344 -6.930 16.549 1.074 1.00 0.00 N ATOM 306 CA CYS A 344 -6.844 17.583 2.077 1.00 0.00 C ATOM 307 C CYS A 344 -8.024 18.528 1.940 1.00 0.00 C ATOM 308 O CYS A 344 -8.368 18.945 0.836 1.00 0.00 O ATOM 309 CB CYS A 344 -5.531 18.351 1.917 1.00 0.00 C ATOM 310 SG CYS A 344 -5.286 19.719 3.102 1.00 0.00 S ATOM 0 H CYS A 344 -6.179 16.572 0.384 1.00 0.00 H new ATOM 0 HA CYS A 344 -6.868 17.129 3.068 1.00 0.00 H new ATOM 0 HB2 CYS A 344 -4.703 17.650 2.019 1.00 0.00 H new ATOM 0 HB3 CYS A 344 -5.485 18.754 0.905 1.00 0.00 H new ATOM 0 HG CYS A 344 -5.272 19.247 4.313 1.00 0.00 H new ATOM 315 N PRO A 345 -8.666 18.865 3.048 1.00 0.00 N ATOM 316 CA PRO A 345 -9.799 19.778 3.052 1.00 0.00 C ATOM 317 C PRO A 345 -9.349 21.235 2.983 1.00 0.00 C ATOM 318 O PRO A 345 -10.166 22.153 3.022 1.00 0.00 O ATOM 319 CB PRO A 345 -10.471 19.484 4.389 1.00 0.00 C ATOM 320 CG PRO A 345 -9.360 19.046 5.281 1.00 0.00 C ATOM 321 CD PRO A 345 -8.344 18.372 4.399 1.00 0.00 C ATOM 0 HA PRO A 345 -10.455 19.639 2.193 1.00 0.00 H new ATOM 0 HB2 PRO A 345 -10.971 20.368 4.784 1.00 0.00 H new ATOM 0 HB3 PRO A 345 -11.229 18.707 4.289 1.00 0.00 H new ATOM 0 HG2 PRO A 345 -8.920 19.898 5.799 1.00 0.00 H new ATOM 0 HG3 PRO A 345 -9.724 18.361 6.047 1.00 0.00 H new ATOM 0 HD2 PRO A 345 -7.327 18.635 4.688 1.00 0.00 H new ATOM 0 HD3 PRO A 345 -8.422 17.286 4.457 1.00 0.00 H new ATOM 329 N LYS A 346 -8.052 21.430 2.880 1.00 0.00 N ATOM 330 CA LYS A 346 -7.478 22.743 2.827 1.00 0.00 C ATOM 331 C LYS A 346 -6.940 23.066 1.431 1.00 0.00 C ATOM 332 O LYS A 346 -7.365 24.045 0.803 1.00 0.00 O ATOM 333 CB LYS A 346 -6.390 22.858 3.893 1.00 0.00 C ATOM 334 CG LYS A 346 -5.369 23.929 3.633 1.00 0.00 C ATOM 335 CD LYS A 346 -4.702 24.365 4.914 1.00 0.00 C ATOM 336 CE LYS A 346 -3.679 25.445 4.656 1.00 0.00 C ATOM 337 NZ LYS A 346 -2.581 24.960 3.788 1.00 0.00 N1+ ATOM 0 H LYS A 346 -7.369 20.674 2.831 1.00 0.00 H new ATOM 0 HA LYS A 346 -8.254 23.479 3.034 1.00 0.00 H new ATOM 0 HB2 LYS A 346 -6.863 23.051 4.856 1.00 0.00 H new ATOM 0 HB3 LYS A 346 -5.878 21.899 3.976 1.00 0.00 H new ATOM 0 HG2 LYS A 346 -4.618 23.558 2.936 1.00 0.00 H new ATOM 0 HG3 LYS A 346 -5.848 24.786 3.159 1.00 0.00 H new ATOM 0 HD2 LYS A 346 -5.454 24.732 5.612 1.00 0.00 H new ATOM 0 HD3 LYS A 346 -4.220 23.509 5.386 1.00 0.00 H new ATOM 0 HE2 LYS A 346 -4.163 26.301 4.187 1.00 0.00 H new ATOM 0 HE3 LYS A 346 -3.268 25.792 5.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 346 -1.666 25.164 4.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 346 -2.677 23.934 3.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 346 -2.628 25.441 2.867 1.00 0.00 H new ATOM 351 N CYS A 347 -6.038 22.235 0.931 1.00 0.00 N ATOM 352 CA CYS A 347 -5.429 22.483 -0.372 1.00 0.00 C ATOM 353 C CYS A 347 -5.930 21.501 -1.424 1.00 0.00 C ATOM 354 O CYS A 347 -5.648 21.657 -2.618 1.00 0.00 O ATOM 355 CB CYS A 347 -3.909 22.427 -0.267 1.00 0.00 C ATOM 356 SG CYS A 347 -3.262 20.865 0.382 1.00 0.00 S ATOM 0 H CYS A 347 -5.712 21.390 1.400 1.00 0.00 H new ATOM 0 HA CYS A 347 -5.724 23.483 -0.691 1.00 0.00 H new ATOM 0 HB2 CYS A 347 -3.482 22.601 -1.255 1.00 0.00 H new ATOM 0 HB3 CYS A 347 -3.571 23.241 0.374 1.00 0.00 H new ATOM 0 HG CYS A 347 -3.994 20.475 1.383 1.00 0.00 H new ATOM 361 N HIS A 348 -6.669 20.497 -0.968 1.00 0.00 N ATOM 362 CA HIS A 348 -7.230 19.464 -1.829 1.00 0.00 C ATOM 363 C HIS A 348 -6.147 18.698 -2.557 1.00 0.00 C ATOM 364 O HIS A 348 -5.990 18.802 -3.774 1.00 0.00 O ATOM 365 CB HIS A 348 -8.267 20.023 -2.811 1.00 0.00 C ATOM 366 CG HIS A 348 -9.526 20.508 -2.154 1.00 0.00 C ATOM 367 ND1 HIS A 348 -10.740 19.929 -2.425 1.00 0.00 N ATOM 368 CD2 HIS A 348 -9.703 21.509 -1.259 1.00 0.00 C ATOM 369 CE1 HIS A 348 -11.625 20.587 -1.695 1.00 0.00 C ATOM 370 NE2 HIS A 348 -11.042 21.551 -0.974 1.00 0.00 N ATOM 0 H HIS A 348 -6.898 20.376 0.019 1.00 0.00 H new ATOM 0 HA HIS A 348 -7.753 18.766 -1.176 1.00 0.00 H new ATOM 0 HB2 HIS A 348 -7.819 20.846 -3.368 1.00 0.00 H new ATOM 0 HB3 HIS A 348 -8.521 19.249 -3.535 1.00 0.00 H new ATOM 0 HD2 HIS A 348 -8.937 22.150 -0.849 1.00 0.00 H new ATOM 0 HE1 HIS A 348 -12.684 20.373 -1.683 1.00 0.00 H new ATOM 0 HE2 HIS A 348 -11.506 22.195 -0.334 1.00 0.00 H new ATOM 378 N VAL A 349 -5.381 17.964 -1.799 1.00 0.00 N ATOM 379 CA VAL A 349 -4.347 17.121 -2.339 1.00 0.00 C ATOM 380 C VAL A 349 -4.635 15.687 -1.940 1.00 0.00 C ATOM 381 O VAL A 349 -5.046 15.435 -0.809 1.00 0.00 O ATOM 382 CB VAL A 349 -2.933 17.545 -1.835 1.00 0.00 C ATOM 383 CG1 VAL A 349 -2.869 17.527 -0.323 1.00 0.00 C ATOM 384 CG2 VAL A 349 -1.849 16.656 -2.427 1.00 0.00 C ATOM 0 H VAL A 349 -5.456 17.933 -0.782 1.00 0.00 H new ATOM 0 HA VAL A 349 -4.345 17.221 -3.424 1.00 0.00 H new ATOM 0 HB VAL A 349 -2.754 18.566 -2.173 1.00 0.00 H new ATOM 0 HG11 VAL A 349 -1.873 17.826 0.003 1.00 0.00 H new ATOM 0 HG12 VAL A 349 -3.606 18.221 0.081 1.00 0.00 H new ATOM 0 HG13 VAL A 349 -3.082 16.521 0.038 1.00 0.00 H new ATOM 0 HG21 VAL A 349 -0.875 16.975 -2.058 1.00 0.00 H new ATOM 0 HG22 VAL A 349 -2.027 15.621 -2.134 1.00 0.00 H new ATOM 0 HG23 VAL A 349 -1.868 16.734 -3.514 1.00 0.00 H new ATOM 394 N THR A 350 -4.470 14.763 -2.860 1.00 0.00 N ATOM 395 CA THR A 350 -4.721 13.372 -2.572 1.00 0.00 C ATOM 396 C THR A 350 -3.757 12.860 -1.519 1.00 0.00 C ATOM 397 O THR A 350 -2.541 12.820 -1.731 1.00 0.00 O ATOM 398 CB THR A 350 -4.614 12.520 -3.836 1.00 0.00 C ATOM 399 OG1 THR A 350 -5.403 13.120 -4.876 1.00 0.00 O ATOM 400 CG2 THR A 350 -5.117 11.109 -3.577 1.00 0.00 C ATOM 0 H THR A 350 -4.163 14.952 -3.814 1.00 0.00 H new ATOM 0 HA THR A 350 -5.738 13.292 -2.188 1.00 0.00 H new ATOM 0 HB THR A 350 -3.568 12.468 -4.137 1.00 0.00 H new ATOM 0 HG1 THR A 350 -6.007 13.785 -4.486 1.00 0.00 H new ATOM 0 HG21 THR A 350 -5.032 10.519 -4.490 1.00 0.00 H new ATOM 0 HG22 THR A 350 -4.519 10.648 -2.790 1.00 0.00 H new ATOM 0 HG23 THR A 350 -6.161 11.146 -3.265 1.00 0.00 H new ATOM 408 N ILE A 351 -4.301 12.496 -0.383 1.00 0.00 N ATOM 409 CA ILE A 351 -3.515 12.005 0.714 1.00 0.00 C ATOM 410 C ILE A 351 -3.778 10.522 0.868 1.00 0.00 C ATOM 411 O ILE A 351 -4.340 9.906 -0.023 1.00 0.00 O ATOM 412 CB ILE A 351 -3.873 12.746 2.032 1.00 0.00 C ATOM 413 CG1 ILE A 351 -5.297 12.409 2.457 1.00 0.00 C ATOM 414 CG2 ILE A 351 -3.718 14.254 1.855 1.00 0.00 C ATOM 415 CD1 ILE A 351 -5.804 13.228 3.616 1.00 0.00 C ATOM 0 H ILE A 351 -5.303 12.533 -0.197 1.00 0.00 H new ATOM 0 HA ILE A 351 -2.460 12.183 0.508 1.00 0.00 H new ATOM 0 HB ILE A 351 -3.187 12.416 2.812 1.00 0.00 H new ATOM 0 HG12 ILE A 351 -5.962 12.553 1.606 1.00 0.00 H new ATOM 0 HG13 ILE A 351 -5.345 11.353 2.724 1.00 0.00 H new ATOM 0 HG21 ILE A 351 -3.973 14.758 2.787 1.00 0.00 H new ATOM 0 HG22 ILE A 351 -2.687 14.485 1.588 1.00 0.00 H new ATOM 0 HG23 ILE A 351 -4.384 14.598 1.063 1.00 0.00 H new ATOM 0 HD11 ILE A 351 -6.824 12.927 3.856 1.00 0.00 H new ATOM 0 HD12 ILE A 351 -5.164 13.066 4.483 1.00 0.00 H new ATOM 0 HD13 ILE A 351 -5.791 14.284 3.348 1.00 0.00 H new ATOM 427 N GLU A 352 -3.381 9.957 1.983 1.00 0.00 N ATOM 428 CA GLU A 352 -3.606 8.547 2.235 1.00 0.00 C ATOM 429 C GLU A 352 -3.543 8.278 3.725 1.00 0.00 C ATOM 430 O GLU A 352 -2.560 8.611 4.383 1.00 0.00 O ATOM 431 CB GLU A 352 -2.584 7.692 1.487 1.00 0.00 C ATOM 432 CG GLU A 352 -2.946 6.218 1.434 1.00 0.00 C ATOM 433 CD GLU A 352 -1.958 5.408 0.626 1.00 0.00 C ATOM 434 OE1 GLU A 352 -2.120 5.327 -0.604 1.00 0.00 O ATOM 435 OE2 GLU A 352 -1.014 4.847 1.216 1.00 0.00 O1- ATOM 0 H GLU A 352 -2.899 10.450 2.734 1.00 0.00 H new ATOM 0 HA GLU A 352 -4.597 8.278 1.869 1.00 0.00 H new ATOM 0 HB2 GLU A 352 -2.482 8.069 0.469 1.00 0.00 H new ATOM 0 HB3 GLU A 352 -1.611 7.802 1.966 1.00 0.00 H new ATOM 0 HG2 GLU A 352 -2.992 5.822 2.448 1.00 0.00 H new ATOM 0 HG3 GLU A 352 -3.941 6.107 1.003 1.00 0.00 H new ATOM 442 N LYS A 353 -4.608 7.701 4.255 1.00 0.00 N ATOM 443 CA LYS A 353 -4.714 7.436 5.682 1.00 0.00 C ATOM 444 C LYS A 353 -3.695 6.401 6.133 1.00 0.00 C ATOM 445 O LYS A 353 -3.397 5.447 5.410 1.00 0.00 O ATOM 446 CB LYS A 353 -6.131 6.979 6.023 1.00 0.00 C ATOM 447 CG LYS A 353 -6.357 6.631 7.489 1.00 0.00 C ATOM 448 CD LYS A 353 -6.278 7.846 8.401 1.00 0.00 C ATOM 449 CE LYS A 353 -6.614 7.473 9.843 1.00 0.00 C ATOM 450 NZ LYS A 353 -7.882 6.686 9.957 1.00 0.00 N1+ ATOM 0 H LYS A 353 -5.420 7.404 3.713 1.00 0.00 H new ATOM 0 HA LYS A 353 -4.500 8.361 6.217 1.00 0.00 H new ATOM 0 HB2 LYS A 353 -6.829 7.767 5.740 1.00 0.00 H new ATOM 0 HB3 LYS A 353 -6.372 6.106 5.416 1.00 0.00 H new ATOM 0 HG2 LYS A 353 -7.335 6.162 7.600 1.00 0.00 H new ATOM 0 HG3 LYS A 353 -5.614 5.898 7.803 1.00 0.00 H new ATOM 0 HD2 LYS A 353 -5.276 8.274 8.357 1.00 0.00 H new ATOM 0 HD3 LYS A 353 -6.968 8.613 8.050 1.00 0.00 H new ATOM 0 HE2 LYS A 353 -5.793 6.893 10.265 1.00 0.00 H new ATOM 0 HE3 LYS A 353 -6.701 8.382 10.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 353 -8.357 6.921 10.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 353 -8.509 6.920 9.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 353 -7.663 5.670 9.938 1.00 0.00 H new ATOM 532 N MET A 360 -4.040 12.781 10.936 1.00 0.00 N ATOM 533 CA MET A 360 -3.634 12.787 9.553 1.00 0.00 C ATOM 534 C MET A 360 -2.989 14.120 9.171 1.00 0.00 C ATOM 535 O MET A 360 -3.573 15.191 9.350 1.00 0.00 O ATOM 536 CB MET A 360 -4.839 12.449 8.649 1.00 0.00 C ATOM 537 CG MET A 360 -4.806 13.089 7.271 1.00 0.00 C ATOM 538 SD MET A 360 -3.469 12.472 6.237 1.00 0.00 S ATOM 539 CE MET A 360 -4.037 10.814 5.927 1.00 0.00 C ATOM 0 HA MET A 360 -2.875 12.019 9.406 1.00 0.00 H new ATOM 0 HB2 MET A 360 -4.892 11.367 8.530 1.00 0.00 H new ATOM 0 HB3 MET A 360 -5.753 12.759 9.156 1.00 0.00 H new ATOM 0 HG2 MET A 360 -5.757 12.908 6.770 1.00 0.00 H new ATOM 0 HG3 MET A 360 -4.704 14.169 7.381 1.00 0.00 H new ATOM 0 HE1 MET A 360 -3.259 10.104 6.208 1.00 0.00 H new ATOM 0 HE2 MET A 360 -4.934 10.621 6.515 1.00 0.00 H new ATOM 0 HE3 MET A 360 -4.266 10.700 4.868 1.00 0.00 H new ATOM 549 N VAL A 361 -1.779 14.038 8.657 1.00 0.00 N ATOM 550 CA VAL A 361 -1.032 15.211 8.251 1.00 0.00 C ATOM 551 C VAL A 361 -0.976 15.295 6.734 1.00 0.00 C ATOM 552 O VAL A 361 -0.637 14.309 6.064 1.00 0.00 O ATOM 553 CB VAL A 361 0.414 15.178 8.808 1.00 0.00 C ATOM 554 CG1 VAL A 361 1.145 16.482 8.508 1.00 0.00 C ATOM 555 CG2 VAL A 361 0.413 14.883 10.304 1.00 0.00 C ATOM 0 H VAL A 361 -1.286 13.157 8.509 1.00 0.00 H new ATOM 0 HA VAL A 361 -1.544 16.085 8.654 1.00 0.00 H new ATOM 0 HB VAL A 361 0.950 14.372 8.307 1.00 0.00 H new ATOM 0 HG11 VAL A 361 2.157 16.432 8.910 1.00 0.00 H new ATOM 0 HG12 VAL A 361 1.190 16.634 7.430 1.00 0.00 H new ATOM 0 HG13 VAL A 361 0.612 17.313 8.970 1.00 0.00 H new ATOM 0 HG21 VAL A 361 1.439 14.865 10.672 1.00 0.00 H new ATOM 0 HG22 VAL A 361 -0.147 15.658 10.827 1.00 0.00 H new ATOM 0 HG23 VAL A 361 -0.054 13.915 10.484 1.00 0.00 H new ATOM 565 N CYS A 362 -1.311 16.464 6.199 1.00 0.00 N ATOM 566 CA CYS A 362 -1.296 16.700 4.762 1.00 0.00 C ATOM 567 C CYS A 362 0.057 16.342 4.159 1.00 0.00 C ATOM 568 O CYS A 362 1.101 16.485 4.803 1.00 0.00 O ATOM 569 CB CYS A 362 -1.621 18.160 4.465 1.00 0.00 C ATOM 570 SG CYS A 362 -1.741 18.557 2.698 1.00 0.00 S ATOM 0 H CYS A 362 -1.600 17.273 6.749 1.00 0.00 H new ATOM 0 HA CYS A 362 -2.054 16.061 4.310 1.00 0.00 H new ATOM 0 HB2 CYS A 362 -2.565 18.415 4.947 1.00 0.00 H new ATOM 0 HB3 CYS A 362 -0.853 18.789 4.915 1.00 0.00 H new ATOM 0 HG CYS A 362 -2.896 19.101 2.453 1.00 0.00 H new ATOM 575 N ARG A 363 0.029 15.893 2.929 1.00 0.00 N ATOM 576 CA ARG A 363 1.233 15.476 2.234 1.00 0.00 C ATOM 577 C ARG A 363 1.824 16.654 1.493 1.00 0.00 C ATOM 578 O ARG A 363 3.038 16.735 1.294 1.00 0.00 O ATOM 579 CB ARG A 363 0.910 14.366 1.239 1.00 0.00 C ATOM 580 CG ARG A 363 -0.235 13.462 1.674 1.00 0.00 C ATOM 581 CD ARG A 363 0.101 12.669 2.933 1.00 0.00 C ATOM 582 NE ARG A 363 1.030 11.576 2.660 1.00 0.00 N ATOM 583 CZ ARG A 363 1.622 10.830 3.592 1.00 0.00 C ATOM 584 NH1 ARG A 363 1.457 11.106 4.883 1.00 0.00 N1+ ATOM 585 NH2 ARG A 363 2.396 9.815 3.231 1.00 0.00 N ATOM 0 H ARG A 363 -0.824 15.804 2.378 1.00 0.00 H new ATOM 0 HA ARG A 363 1.950 15.103 2.965 1.00 0.00 H new ATOM 0 HB2 ARG A 363 0.661 14.815 0.277 1.00 0.00 H new ATOM 0 HB3 ARG A 363 1.802 13.758 1.085 1.00 0.00 H new ATOM 0 HG2 ARG A 363 -1.124 14.066 1.854 1.00 0.00 H new ATOM 0 HG3 ARG A 363 -0.477 12.772 0.866 1.00 0.00 H new ATOM 0 HD2 ARG A 363 0.536 13.337 3.677 1.00 0.00 H new ATOM 0 HD3 ARG A 363 -0.816 12.266 3.363 1.00 0.00 H new ATOM 0 HE ARG A 363 1.241 11.368 1.684 1.00 0.00 H new ATOM 0 HH11 ARG A 363 0.874 11.894 5.166 1.00 0.00 H new ATOM 0 HH12 ARG A 363 1.914 10.530 5.590 1.00 0.00 H new ATOM 0 HH21 ARG A 363 2.537 9.607 2.242 1.00 0.00 H new ATOM 0 HH22 ARG A 363 2.851 9.242 3.942 1.00 0.00 H new ATOM 599 N ASN A 364 0.952 17.574 1.094 1.00 0.00 N ATOM 600 CA ASN A 364 1.358 18.751 0.353 1.00 0.00 C ATOM 601 C ASN A 364 2.356 19.564 1.151 1.00 0.00 C ATOM 602 O ASN A 364 2.060 20.045 2.238 1.00 0.00 O ATOM 603 CB ASN A 364 0.131 19.596 -0.031 1.00 0.00 C ATOM 604 CG ASN A 364 0.478 20.908 -0.716 1.00 0.00 C ATOM 605 OD1 ASN A 364 1.552 21.063 -1.304 1.00 0.00 O ATOM 606 ND2 ASN A 364 -0.446 21.847 -0.671 1.00 0.00 N ATOM 0 H ASN A 364 -0.050 17.521 1.277 1.00 0.00 H new ATOM 0 HA ASN A 364 1.847 18.432 -0.567 1.00 0.00 H new ATOM 0 HB2 ASN A 364 -0.509 19.011 -0.691 1.00 0.00 H new ATOM 0 HB3 ASN A 364 -0.448 19.808 0.868 1.00 0.00 H new ATOM 0 HD21 ASN A 364 -0.286 22.742 -1.133 1.00 0.00 H new ATOM 0 HD22 ASN A 364 -1.321 21.678 -0.174 1.00 0.00 H new ATOM 613 N GLN A 365 3.546 19.698 0.601 1.00 0.00 N ATOM 614 CA GLN A 365 4.635 20.432 1.243 1.00 0.00 C ATOM 615 C GLN A 365 4.354 21.928 1.295 1.00 0.00 C ATOM 616 O GLN A 365 5.065 22.680 1.949 1.00 0.00 O ATOM 617 CB GLN A 365 5.961 20.175 0.529 1.00 0.00 C ATOM 618 CG GLN A 365 5.849 20.100 -0.986 1.00 0.00 C ATOM 619 CD GLN A 365 5.695 18.668 -1.504 1.00 0.00 C ATOM 620 OE1 GLN A 365 6.098 18.355 -2.621 1.00 0.00 O ATOM 621 NE2 GLN A 365 5.134 17.791 -0.687 1.00 0.00 N ATOM 0 H GLN A 365 3.793 19.302 -0.306 1.00 0.00 H new ATOM 0 HA GLN A 365 4.707 20.066 2.267 1.00 0.00 H new ATOM 0 HB2 GLN A 365 6.662 20.968 0.792 1.00 0.00 H new ATOM 0 HB3 GLN A 365 6.384 19.241 0.898 1.00 0.00 H new ATOM 0 HG2 GLN A 365 4.994 20.692 -1.311 1.00 0.00 H new ATOM 0 HG3 GLN A 365 6.736 20.549 -1.433 1.00 0.00 H new ATOM 0 HE21 GLN A 365 4.811 18.086 0.234 1.00 0.00 H new ATOM 0 HE22 GLN A 365 5.025 16.820 -0.978 1.00 0.00 H new ATOM 630 N ASN A 366 3.329 22.348 0.595 1.00 0.00 N ATOM 631 CA ASN A 366 2.919 23.742 0.594 1.00 0.00 C ATOM 632 C ASN A 366 1.759 23.934 1.562 1.00 0.00 C ATOM 633 O ASN A 366 1.165 25.005 1.643 1.00 0.00 O ATOM 634 CB ASN A 366 2.502 24.175 -0.816 1.00 0.00 C ATOM 635 CG ASN A 366 3.594 23.964 -1.839 1.00 0.00 C ATOM 636 OD1 ASN A 366 4.451 24.824 -2.038 1.00 0.00 O ATOM 637 ND2 ASN A 366 3.570 22.820 -2.501 1.00 0.00 N ATOM 0 H ASN A 366 2.754 21.741 0.011 1.00 0.00 H new ATOM 0 HA ASN A 366 3.760 24.358 0.911 1.00 0.00 H new ATOM 0 HB2 ASN A 366 1.616 23.615 -1.116 1.00 0.00 H new ATOM 0 HB3 ASN A 366 2.223 25.229 -0.800 1.00 0.00 H new ATOM 0 HD21 ASN A 366 4.280 22.624 -3.207 1.00 0.00 H new ATOM 0 HD22 ASN A 366 2.842 22.133 -2.306 1.00 0.00 H new ATOM 644 N CYS A 367 1.461 22.881 2.308 1.00 0.00 N ATOM 645 CA CYS A 367 0.353 22.882 3.238 1.00 0.00 C ATOM 646 C CYS A 367 0.786 22.278 4.563 1.00 0.00 C ATOM 647 O CYS A 367 1.033 23.000 5.535 1.00 0.00 O ATOM 648 CB CYS A 367 -0.803 22.076 2.651 1.00 0.00 C ATOM 649 SG CYS A 367 -2.309 22.030 3.677 1.00 0.00 S ATOM 0 H CYS A 367 1.983 22.005 2.282 1.00 0.00 H new ATOM 0 HA CYS A 367 0.028 23.908 3.410 1.00 0.00 H new ATOM 0 HB2 CYS A 367 -1.058 22.492 1.676 1.00 0.00 H new ATOM 0 HB3 CYS A 367 -0.465 21.054 2.483 1.00 0.00 H new ATOM 0 HG CYS A 367 -3.126 21.134 3.209 1.00 0.00 H new ATOM 654 N LYS A 368 0.902 20.945 4.583 1.00 0.00 N ATOM 655 CA LYS A 368 1.317 20.201 5.773 1.00 0.00 C ATOM 656 C LYS A 368 0.344 20.427 6.927 1.00 0.00 C ATOM 657 O LYS A 368 0.722 20.342 8.099 1.00 0.00 O ATOM 658 CB LYS A 368 2.724 20.621 6.176 1.00 0.00 C ATOM 659 CG LYS A 368 3.756 20.381 5.093 1.00 0.00 C ATOM 660 CD LYS A 368 4.921 21.349 5.197 1.00 0.00 C ATOM 661 CE LYS A 368 4.479 22.793 4.951 1.00 0.00 C ATOM 662 NZ LYS A 368 4.277 23.552 6.212 1.00 0.00 N1+ ATOM 0 H LYS A 368 0.710 20.354 3.774 1.00 0.00 H new ATOM 0 HA LYS A 368 1.314 19.137 5.536 1.00 0.00 H new ATOM 0 HB2 LYS A 368 2.719 21.680 6.435 1.00 0.00 H new ATOM 0 HB3 LYS A 368 3.016 20.075 7.073 1.00 0.00 H new ATOM 0 HG2 LYS A 368 4.126 19.358 5.164 1.00 0.00 H new ATOM 0 HG3 LYS A 368 3.286 20.482 4.115 1.00 0.00 H new ATOM 0 HD2 LYS A 368 5.373 21.270 6.186 1.00 0.00 H new ATOM 0 HD3 LYS A 368 5.688 21.075 4.473 1.00 0.00 H new ATOM 0 HE2 LYS A 368 5.228 23.300 4.343 1.00 0.00 H new ATOM 0 HE3 LYS A 368 3.551 22.792 4.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 368 3.336 23.994 6.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 368 4.348 22.904 7.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 368 5.005 24.290 6.294 1.00 0.00 H new ATOM 676 N ALA A 369 -0.905 20.704 6.586 1.00 0.00 N ATOM 677 CA ALA A 369 -1.933 20.936 7.578 1.00 0.00 C ATOM 678 C ALA A 369 -2.289 19.646 8.300 1.00 0.00 C ATOM 679 O ALA A 369 -2.469 18.601 7.677 1.00 0.00 O ATOM 680 CB ALA A 369 -3.170 21.543 6.929 1.00 0.00 C ATOM 0 H ALA A 369 -1.229 20.773 5.621 1.00 0.00 H new ATOM 0 HA ALA A 369 -1.545 21.641 8.313 1.00 0.00 H new ATOM 0 HB1 ALA A 369 -3.934 21.711 7.688 1.00 0.00 H new ATOM 0 HB2 ALA A 369 -2.907 22.492 6.462 1.00 0.00 H new ATOM 0 HB3 ALA A 369 -3.556 20.860 6.172 1.00 0.00 H new ATOM 686 N GLU A 370 -2.367 19.723 9.603 1.00 0.00 N ATOM 687 CA GLU A 370 -2.719 18.583 10.414 1.00 0.00 C ATOM 688 C GLU A 370 -4.197 18.627 10.744 1.00 0.00 C ATOM 689 O GLU A 370 -4.670 19.553 11.409 1.00 0.00 O ATOM 690 CB GLU A 370 -1.875 18.567 11.683 1.00 0.00 C ATOM 691 CG GLU A 370 -0.387 18.491 11.396 1.00 0.00 C ATOM 692 CD GLU A 370 0.463 18.639 12.628 1.00 0.00 C ATOM 693 OE1 GLU A 370 0.524 17.695 13.431 1.00 0.00 O ATOM 694 OE2 GLU A 370 1.097 19.701 12.790 1.00 0.00 O1- ATOM 0 H GLU A 370 -2.189 20.576 10.133 1.00 0.00 H new ATOM 0 HA GLU A 370 -2.517 17.666 9.860 1.00 0.00 H new ATOM 0 HB2 GLU A 370 -2.083 19.465 12.264 1.00 0.00 H new ATOM 0 HB3 GLU A 370 -2.166 17.715 12.297 1.00 0.00 H new ATOM 0 HG2 GLU A 370 -0.164 17.536 10.921 1.00 0.00 H new ATOM 0 HG3 GLU A 370 -0.121 19.271 10.683 1.00 0.00 H new ATOM 701 N PHE A 371 -4.923 17.642 10.269 1.00 0.00 N ATOM 702 CA PHE A 371 -6.357 17.601 10.457 1.00 0.00 C ATOM 703 C PHE A 371 -6.826 16.201 10.795 1.00 0.00 C ATOM 704 O PHE A 371 -6.084 15.229 10.651 1.00 0.00 O ATOM 705 CB PHE A 371 -7.083 18.104 9.192 1.00 0.00 C ATOM 706 CG PHE A 371 -6.631 17.444 7.911 1.00 0.00 C ATOM 707 CD1 PHE A 371 -7.219 16.267 7.477 1.00 0.00 C ATOM 708 CD2 PHE A 371 -5.620 18.003 7.146 1.00 0.00 C ATOM 709 CE1 PHE A 371 -6.805 15.662 6.306 1.00 0.00 C ATOM 710 CE2 PHE A 371 -5.204 17.403 5.977 1.00 0.00 C ATOM 711 CZ PHE A 371 -5.795 16.231 5.555 1.00 0.00 C ATOM 0 H PHE A 371 -4.543 16.853 9.746 1.00 0.00 H new ATOM 0 HA PHE A 371 -6.600 18.257 11.293 1.00 0.00 H new ATOM 0 HB2 PHE A 371 -8.154 17.940 9.313 1.00 0.00 H new ATOM 0 HB3 PHE A 371 -6.933 19.180 9.105 1.00 0.00 H new ATOM 0 HD1 PHE A 371 -8.009 15.818 8.060 1.00 0.00 H new ATOM 0 HD2 PHE A 371 -5.152 18.921 7.470 1.00 0.00 H new ATOM 0 HE1 PHE A 371 -7.271 14.745 5.978 1.00 0.00 H new ATOM 0 HE2 PHE A 371 -4.415 17.851 5.391 1.00 0.00 H new ATOM 0 HZ PHE A 371 -5.469 15.759 4.640 1.00 0.00 H new ATOM 721 N CYS A 372 -8.056 16.105 11.247 1.00 0.00 N ATOM 722 CA CYS A 372 -8.646 14.828 11.535 1.00 0.00 C ATOM 723 C CYS A 372 -9.129 14.219 10.247 1.00 0.00 C ATOM 724 O CYS A 372 -10.019 14.754 9.620 1.00 0.00 O ATOM 725 CB CYS A 372 -9.816 14.985 12.499 1.00 0.00 C ATOM 726 SG CYS A 372 -10.638 13.414 12.939 1.00 0.00 S ATOM 0 H CYS A 372 -8.666 16.904 11.422 1.00 0.00 H new ATOM 0 HA CYS A 372 -7.901 14.183 12.001 1.00 0.00 H new ATOM 0 HB2 CYS A 372 -9.459 15.464 13.411 1.00 0.00 H new ATOM 0 HB3 CYS A 372 -10.552 15.655 12.054 1.00 0.00 H new ATOM 0 HG CYS A 372 -11.616 13.652 13.762 1.00 0.00 H new ATOM 731 N TRP A 373 -8.526 13.131 9.844 1.00 0.00 N ATOM 732 CA TRP A 373 -8.928 12.449 8.624 1.00 0.00 C ATOM 733 C TRP A 373 -10.408 12.068 8.647 1.00 0.00 C ATOM 734 O TRP A 373 -11.097 12.171 7.628 1.00 0.00 O ATOM 735 CB TRP A 373 -8.067 11.196 8.415 1.00 0.00 C ATOM 736 CG TRP A 373 -8.694 10.149 7.526 1.00 0.00 C ATOM 737 CD1 TRP A 373 -9.631 9.234 7.896 1.00 0.00 C ATOM 738 CD2 TRP A 373 -8.419 9.907 6.145 1.00 0.00 C ATOM 739 NE1 TRP A 373 -9.959 8.435 6.834 1.00 0.00 N ATOM 740 CE2 TRP A 373 -9.227 8.823 5.747 1.00 0.00 C ATOM 741 CE3 TRP A 373 -7.575 10.493 5.211 1.00 0.00 C ATOM 742 CZ2 TRP A 373 -9.210 8.318 4.453 1.00 0.00 C ATOM 743 CZ3 TRP A 373 -7.557 9.989 3.927 1.00 0.00 C ATOM 744 CH2 TRP A 373 -8.368 8.914 3.559 1.00 0.00 C ATOM 0 H TRP A 373 -7.751 12.690 10.339 1.00 0.00 H new ATOM 0 HA TRP A 373 -8.777 13.139 7.794 1.00 0.00 H new ATOM 0 HB2 TRP A 373 -7.111 11.495 7.985 1.00 0.00 H new ATOM 0 HB3 TRP A 373 -7.854 10.750 9.387 1.00 0.00 H new ATOM 0 HD1 TRP A 373 -10.055 9.150 8.886 1.00 0.00 H new ATOM 0 HE1 TRP A 373 -10.639 7.675 6.851 1.00 0.00 H new ATOM 0 HE3 TRP A 373 -6.945 11.327 5.484 1.00 0.00 H new ATOM 0 HZ2 TRP A 373 -9.838 7.487 4.166 1.00 0.00 H new ATOM 0 HZ3 TRP A 373 -6.903 10.435 3.192 1.00 0.00 H new ATOM 0 HH2 TRP A 373 -8.328 8.546 2.545 1.00 0.00 H new ATOM 755 N VAL A 374 -10.885 11.633 9.809 1.00 0.00 N ATOM 756 CA VAL A 374 -12.250 11.131 9.957 1.00 0.00 C ATOM 757 C VAL A 374 -13.281 12.136 9.465 1.00 0.00 C ATOM 758 O VAL A 374 -13.976 11.896 8.473 1.00 0.00 O ATOM 759 CB VAL A 374 -12.561 10.763 11.425 1.00 0.00 C ATOM 760 CG1 VAL A 374 -13.946 10.138 11.544 1.00 0.00 C ATOM 761 CG2 VAL A 374 -11.498 9.826 11.976 1.00 0.00 C ATOM 0 H VAL A 374 -10.341 11.618 10.672 1.00 0.00 H new ATOM 0 HA VAL A 374 -12.314 10.234 9.341 1.00 0.00 H new ATOM 0 HB VAL A 374 -12.551 11.678 12.017 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -14.144 9.887 12.586 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -14.696 10.846 11.193 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -13.990 9.233 10.938 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -11.733 9.577 13.011 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -11.473 8.914 11.380 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -10.525 10.314 11.932 1.00 0.00 H new ATOM 771 N CYS A 375 -13.363 13.261 10.138 1.00 0.00 N ATOM 772 CA CYS A 375 -14.334 14.277 9.798 1.00 0.00 C ATOM 773 C CYS A 375 -13.738 15.320 8.864 1.00 0.00 C ATOM 774 O CYS A 375 -14.450 16.201 8.369 1.00 0.00 O ATOM 775 CB CYS A 375 -14.843 14.939 11.072 1.00 0.00 C ATOM 776 SG CYS A 375 -13.519 15.533 12.182 1.00 0.00 S ATOM 0 H CYS A 375 -12.765 13.497 10.930 1.00 0.00 H new ATOM 0 HA CYS A 375 -15.165 13.801 9.277 1.00 0.00 H new ATOM 0 HB2 CYS A 375 -15.481 15.780 10.802 1.00 0.00 H new ATOM 0 HB3 CYS A 375 -15.466 14.228 11.615 1.00 0.00 H new ATOM 0 HG CYS A 375 -12.686 14.564 12.421 1.00 0.00 H new ATOM 781 N LEU A 376 -12.435 15.211 8.624 1.00 0.00 N ATOM 782 CA LEU A 376 -11.697 16.171 7.794 1.00 0.00 C ATOM 783 C LEU A 376 -11.760 17.572 8.394 1.00 0.00 C ATOM 784 O LEU A 376 -11.643 18.577 7.685 1.00 0.00 O ATOM 785 CB LEU A 376 -12.200 16.163 6.342 1.00 0.00 C ATOM 786 CG LEU A 376 -11.792 14.955 5.501 1.00 0.00 C ATOM 787 CD1 LEU A 376 -12.383 15.062 4.109 1.00 0.00 C ATOM 788 CD2 LEU A 376 -10.277 14.836 5.425 1.00 0.00 C ATOM 0 H LEU A 376 -11.857 14.458 8.997 1.00 0.00 H new ATOM 0 HA LEU A 376 -10.652 15.860 7.777 1.00 0.00 H new ATOM 0 HB2 LEU A 376 -13.288 16.222 6.355 1.00 0.00 H new ATOM 0 HB3 LEU A 376 -11.838 17.064 5.848 1.00 0.00 H new ATOM 0 HG LEU A 376 -12.181 14.056 5.980 1.00 0.00 H new ATOM 0 HD11 LEU A 376 -12.085 14.195 3.519 1.00 0.00 H new ATOM 0 HD12 LEU A 376 -13.470 15.098 4.177 1.00 0.00 H new ATOM 0 HD13 LEU A 376 -12.019 15.970 3.628 1.00 0.00 H new ATOM 0 HD21 LEU A 376 -10.010 13.969 4.821 1.00 0.00 H new ATOM 0 HD22 LEU A 376 -9.864 15.736 4.970 1.00 0.00 H new ATOM 0 HD23 LEU A 376 -9.870 14.718 6.429 1.00 0.00 H new